2-(2,6-dioxooxan-3-yl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 150651
• Molecular Formular: C13H9NO5
• Molecular Mass: 259.21426
• Monoisotopic Mass: 259.04807239
• SMILES: c1ccc2c(c1)C(=O)N(C2=O)C1CCC(=O)OC1=O
• Canonical SMILES: O=C1CCC(C(=O)O1)N1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C13H9NO5/c15-10-6-5-9(13(18)19-10)14-11(16)7-3-1-2-4-8(7)12(14)17/h1-4,9H,5-6H2
• InChIKey: ICDLEMPZXFCQEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dioxooxan-3-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(2,6-dioxooxan-3-yl)isoindole-1,3-dione
• Synonyms: N-Phthaloyl-DL-glutamic anhydride; N-邻苯二甲酰-DL-谷氨酸酐

Database IDs

• CAS Number: 3343-28-0
• EC Number: 222-088-1
• MDL Number: MFCD00005886
• PubChem SID: 162244812; 24857449
• PubChem CID: 92193

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.744868
• LogD (pH = 7.4): 0.744868
• Log P: 0.744868
• Molar Refractivity: 62.375 cm^3
• Polarizability: 23.603405 Å^3
• Polar Surface Area: 80.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197-201 °C(lit.)

Safety Information

• RTECS: MA3900000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-40
• Safety Statements: 23-26-36/37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H351
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C13H9NO5

DETAILS

Sigma Aldrich - 296635

Packaging
5 g in glass bottle